Publications by authors named "Simone Kossmann"

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Hydrogen bond network between amino acid radical intermediates on the proton-coupled electron transfer pathway of E. coli α2 ribonucleotide reductase.
Thomas U Nick, Wankyu Lee, Simone Kossmann, Frank Neese, JoAnne Stubbe

J Am Chem Soc· January 2015

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Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Møller-Plesset perturbation theory and the second-order Douglas-Kroll-Hess transformation.
Barbara Sandhoefer, Simone Kossmann, Frank Neese

J Chem Phys· March 2013

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Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization.
Taras Petrenko, Simone Kossmann, Frank Neese

J Chem Phys· February 2011

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Correlated ab initio spin densities for larger molecules: orbital-optimized spin-component-scaled MP2 method.
Simone Kossmann, Frank Neese

J Phys Chem A· November 2010

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Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method.
Simone Kossmann, Frank Neese

J Chem Theory Comput· August 2010

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3,4,5,6-Tetrafluorophenylnitren-2-yl: a ground-state quartet triradical.
Dirk Grote, Christopher Finke, Simone Kossmann, Frank Neese, Wolfram Sander

Chemistry· April 2010

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Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics.
Frank Neese, Tobias Schwabe, Simone Kossmann, Birgitta Schirmer, Stefan Grimme

J Chem Theory Comput· November 2009

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2,3,5,6-Tetrafluorophenylnitren-4-yl: electron paramagnetic resonance spectroscopic characterization of a quartet-ground-state nitreno radical.
Wolfram Sander, Dirk Grote, Simone Kossmann, Frank Neese

J Am Chem Soc· April 2008

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Choline saccharinate and choline acesulfamate: ionic liquids with low toxicities.
Peter Nockemann, Ben Thijs, Kris Driesen, Colin R Janssen, Kristof Van Hecke, Simone Kossmann

J Phys Chem B· May 2007

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Cooperativity in ionic liquids.
Simone Kossmann, Jens Thar, Barbara Kirchner, Patricia A Hunt, Tom Welton

J Chem Phys· May 2006

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